How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure

Theoretical Chemistry Accounts

Volumn 132, Issue 11, 2013, Pages 1-13

  Finzel, K ^a   Kohout, M ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

Author keywords

Atoms; Electron localization function; Kinetic energy density; Shell structure; Stress tensor

Indexed keywords

EID: 84883670127     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-013-1392-2     Document Type: Article

References (43)

1. Bartell LS, Brockway LO (1953) Phys Rev 90:833-838
2. Waber JT, Cromer DT (1965) J Chem Phys 42:4116-4123
3. Weinstein H, Politzer P, Srebrenik S (1975) Theor Chim Acta 38:159-163
4. Boyd JR (1976) J Phys B 9:69-72
5. Schmider H, Sagar R, Smith Jr VH (1994) Proc Indian Acad Sci 106:133-142
6. Sen KD, Slamet M, Sahni V (1993) Chem Phys Lett 205:313-316
7. Sperber G (1971) Int J Quantum Chem 5:189-214
8. Bader FWR (1990) Atoms in molecules a quantum theory. Clarendon Press, Oxford
9. Shi Z, Boyd RJ (1987) J Chem Phys 88:4375-4377
10. Sagar RP, Ku ACT, Smith Jr VH, Simas AM (1987) J Chem Phys 88:4367-4374
11. Nagy A, March NH (1997) Mol Phys 90:271-276
12. Bohorquez HJ, Boyd RJ (2008) J Chem Phys 129:24110
13. Kohout M, Savin A, Preuss H (1991) J Chem Phys 95:1928-1942
14. Sagar RP, Ku ACT, Smith Jr VH, Simas AM (1988) Can J Chem 66:1005-1012
15. Kohout M (2001) Int J Quantum Chem 83:324-331
16. Wagner K, Kohout M (2011) Theor Chem Acc 128:39-46
17. Finzel K, Kohout M, Grin Y (2012) Theor Chem Acc 131:1106
18. Kohout M (2004) Int J Quantum Chem 97:651-658
19. Kohout M, Pernal K, Wagner FR, Grin Y (2004) Theor Chem Acc 112:453-459
20. Kohout M, Pernal K, Wagner FR, Grin Y (2005) Theor Chem Acc 113:287-293
21. Kohout M, Wagner FR, Grin Y (2008) Theor Chem Acc 119:413-420
22. Pendas AM, Kohout M, Blanco MA, Francisco E (2012) Beyond standard charge density topological analyses. In: Gatti C, Macchi P (eds) Modern charge density analyses. Springer, London
23. Silvi B (2003) J Phys Chem A 107:3081-3085
24. Becke AD, Edgecombe KE (1990) J Chem Phys 92:5397-5403
25. Savin A, Jepsen O, Flad J, Anderson OK, Preuss H, von Schnering HG (1992) Angew Chem Int Ed 31:187-188
26. Schmider HL, Becke AD (2000) J Mol Struct Theochem 527:51-61
27. Tao J, Vignale G, Tokatly I (2008) Phys Rev Lett 100:206-405
28. Tachibana A (2011) J Math Chem 49:1810-1821
29. Szarek P, Sueda Y, Tachibana A (2008) J Chem Phys 129:094102
30. Ichikawa K, Tachibana A (2009) Phys Rev A 80:062507
31. Guervara-Gracía A, Echegaray E, Toro-Labbe A, Jenkins S, Kirk SR, Ayers PW (2011) J Chem Phys 134:234106
32. Jenkins S, Kirk SR, Guervara-Gracía A, Echegaray E, Ayers PW, Toro-Labbe A (2011) Chem Phys Lett 510:18-20
33. Anderson JSM, Ayers P, Hernandez JIR (2010) J Phys Chem A 114:8884-8895
34. Schmider H, Sagar R, Smith Jr VH (1992) Can J Chem 70:506-512
35. Bartolotti LJ, Parr RG (1980) J Chem Phys 72:1593-1596
36. Bader RFW, Essen H (1984) J Chem Phys 80:1943-1960
37. Epstein ST (1975) J Chem Phys 63:3573-3574
38. Godfrey MJ (1988) Phys Rev B 37:10176-10183
39. Rogers CL, Rappe AM (2002) Phys Rev B 65:224117
40. Cohen L (1979) J Chem Phys 70:788-789
41. Kohout M, Savin A (1997) J Comput Chem 18:1431-1439
42. Clementi E, Roetti C (1974) At Data Nucl Data Tables 14:177-478
43. Kohout M (2010) DGrid, version 4.6. Radebeul